PC-Compounds ::= {
{
id {
id cid 107720
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
element {
cl,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
21,
21,
22,
22,
23,
23,
24,
25,
27,
27,
27,
28,
28,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
35
},
aid2 {
24,
36,
36,
36,
15,
21,
20,
27,
20,
26,
29,
35,
29,
34,
36,
13,
17,
21,
26,
26,
28,
29,
16,
17,
20,
18,
37,
38,
19,
19,
22,
23,
39,
40,
24,
41,
25,
42,
25,
43,
44,
45,
46,
30,
31,
32,
47,
33,
48,
34,
49,
34,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 5,
top 16,
bottom 17,
below 20,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 2, 10, 0 },
{ 139783, 10, -4 },
{ 132035, 10, -4 },
{ 127952, 10, -4 },
{ 73291, 10, -4 },
{ 59536, 10, -4 },
{ 76009, 10, -4 },
{ 80638, 10, -4 },
{ 10647, 10, -3 },
{ 90018, 10, -4 },
{ 120204, 10, -4 },
{ 66897, 10, -4 },
{ 77102, 10, -4 },
{ 93554, 10, -4 },
{ 63137, 10, -4 },
{ 55047, 10, -4 },
{ 60047, 10, -4 },
{ 46957, 10, -4 },
{ 50047, 10, -4 },
{ 66227, 10, -4 },
{ 80321, 10, -4 },
{ 36803, 10, -4 },
{ 43197, 10, -4 },
{ 29773, 10, -4 },
{ 32992, 10, -4 },
{ 83764, 10, -4 },
{ 62626, 10, -4 },
{ 100216, 10, -4 },
{ 96681, 10, -4 },
{ 110006, 10, -4 },
{ 9709, 10, -3 },
{ 116668, 10, -4 },
{ 103752, 10, -4 },
{ 113542, 10, -4 },
{ 109597, 10, -4 },
{ 129994, 10, -4 },
{ 59196, 10, -4 },
{ 50898, 10, -4 },
{ 85802, 10, -4 },
{ 84113, 10, -4 },
{ 34955, 10, -4 },
{ 45181, 10, -4 },
{ 28861, 10, -4 },
{ 68523, 10, -4 },
{ 64542, 10, -4 },
{ 5673, 10, -3 },
{ 111944, 10, -4 },
{ 9102, 10, -3 },
{ 122738, 10, -4 },
{ 101814, 10, -4 },
{ 115486, 10, -4 },
{ 111535, 10, -4 },
{ 103708, 10, -4 }
},
y {
{ 12658, 10, -4 },
{ -30527, 10, -4 },
{ -42358, 10, -4 },
{ -22779, 10, -4 },
{ 18228, 10, -4 },
{ 32847, 10, -4 },
{ 27495, 10, -4 },
{ -16321, 10, -4 },
{ 6759, 10, -4 },
{ 12174, 10, -4 },
{ -3461, 10, -3 },
{ -1453, 10, -4 },
{ 635, 10, -4 },
{ -4781, 10, -4 },
{ 15905, 10, -4 },
{ 21783, 10, -4 },
{ 6395, 10, -4 },
{ 15905, 10, -4 },
{ 6395, 10, -4 },
{ 25416, 10, -4 },
{ 10541, 10, -4 },
{ 18228, 10, -4 },
{ -1453, 10, -4 },
{ 10541, 10, -4 },
{ 635, 10, -4 },
{ -6823, 10, -4 },
{ 42358, 10, -4 },
{ -12238, 10, -4 },
{ 4717, 10, -4 },
{ -10197, 10, -4 },
{ -21737, 10, -4 },
{ -17654, 10, -4 },
{ -29194, 10, -4 },
{ -27153, 10, -4 },
{ 16257, 10, -4 },
{ -32569, 10, -4 },
{ 26391, 10, -4 },
{ 26391, 10, -4 },
{ 7644, 10, -4 },
{ 15446, 10, -4 },
{ 24146, 10, -4 },
{ -7327, 10, -4 },
{ -3989, 10, -4 },
{ 40442, 10, -4 },
{ 48254, 10, -4 },
{ 44274, 10, -4 },
{ -4308, 10, -4 },
{ -23003, 10, -4 },
{ -16388, 10, -4 },
{ -35083, 10, -4 },
{ 14319, 10, -4 },
{ 22146, 10, -4 },
{ 18196, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
18,
18,
19,
22,
23,
24,
28,
28,
30,
31,
32,
33
},
aid2 {
20,
19,
22,
23,
24,
25,
25,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 912, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07B39800400000000000000000000000001800000003060
80000000000060014000001F02080000000C4E81983633CE83000400A80324F258069208002127
000E88016E6E988D26B2C5B39F8C30286CCF334AE827B8C8F08E84400020001000000880004000
200001800008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-
dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4aS)-7-chloro-2-[[N-methoxycarbonyl-4-(trifluoromethoxy)a
nilino]-oxomethyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylic
acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]c
arbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-
dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(4aS)-7-chloranyl-2-[methoxycarbonyl-[4-(trifluoromethyloxy)phenyl]carbamoyl]
-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4aS)-2-[carbomethoxy-[4-(trifluoromethoxy)phenyl]carbamoy
l]-7-chloro-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylic acid
methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-1
6(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/
h3-9H,10-11H2,1-2H3/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VBCVPMMZEGZULK-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "527.0707121"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H17ClF3N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "527.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(
=O)OC)C=CC(=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)[C@]12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F
)C(=O)OC)C=CC(=C3)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "527.0707121"
}
},
count {
heavy-atom 36,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}